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- ChemComp-K9T: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: K9T
NameName: 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate

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Chemical information

Composition
Formula: C21H23N4O7PS2 / Number of atoms: 58 / Formula weight: 538.534 / Formal charge: 0
Others

6rn8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K9T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RN8
History
Create componentMay 8, 2019
Initial releaseJul 17, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c(c3)ncs4

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)S(=O)(=O)c1cc2c(cc1OCCOP(=O)(O)O)ncnc2Nc3ccc4c(c3)ncs4

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InChI

InChI 1.03InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)

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InChIKey

InChI 1.03MJLYDVMFNHZMLV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6rn8:
RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2sulfonyl)quinazolin7yl)oxy)ethyl phosphate

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